56840772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 20 21 21 22 22 23 16 40 19 41 7 8 10 15 20 6 7 9 24 8 25 26 27 28 29 30 12 13 11 14 15 18 16 31 17 32 20 33 21 19 19 34 22 35 36 23 37 23 38 39 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 5 6 7 9 24 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8.3306 7.5172 4.666 4.666 5.166 4.166 5.4751 3.857 5.7538 4.666 3.8 6.7483 5.3471 5.5321 3.8 7.3361 5.9349 2.9061 6.9294 5.5321 2.9061 2 2 4.8846 4.2308 3.5596 5.785 6.0414 3.2906 3.547 7.0005 4.7305 6.069 5.6827 2.9132 6.069 2.9132 1.4643 1.4643 8.5828 7.265 1.7945 3.6216 -1.1533 -4.1533 0.3855 0.3855 -0.5655 -0.5655 1.1945 -2.1533 -2.6533 1.09 2.1081 -2.6533 -3.6533 1.899 2.9171 -2.1187 2.8126 -3.6533 -4.188 -2.6325 -3.6741 0.9379 1.0021 0.5144 -1.1025 -0.3134 -0.3134 -1.1025 0.5236 2.1729 -2.3433 3.4835 -1.4987 -3.9633 -4.8079 -2.3204 -3.9862 1.2281 4.188 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 9 9 10 10 11 11 12 13 14 15 16 17 18 21 22 15 20 9 12 13 11 14 15 18 16 17 20 21 19 19 22 23 23 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 405 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000001600000003C6080000000000000B1F400001E00000800000D0CC19E043CC6F3081200A0033467440082802031222008D8203EEC980926E2C2D1D384740964C011C9D80790D0F20EA0000100000240004000020000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-(4-quinolyl)pyrrolidin-3-yl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-(4-quinolinyl)-3-pyrrolidinyl]benzene-1,2-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1-quinolin-4-ylpyrrolidin-3-yl)benzene-1,2-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1-quinolin-4-ylpyrrolidin-3-yl)benzene-1,2-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1-quinolin-4-ylpyrrolidin-3-yl)benzene-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-(4-quinolyl)pyrrolidin-3-yl]pyrocatechol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18N2O2/c22-18-6-5-13(11-19(18)23)14-8-10-21(12-14)17-7-9-20-16-4-2-1-3-15(16)17/h1-7,9,11,14,22-23H,8,10,12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DHDSHSAOFZRHRS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.136827821 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CC1C2=CC(=C(C=C2)O)O)C3=CC=NC4=CC=CC=C43 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CC1C2=CC(=C(C=C2)O)O)C3=CC=NC4=CC=CC=C43 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 56.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.136827821 23 1 0 1 0 0 0 0 1 -1